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{
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{
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{
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"structure_string": "Ba2 Mg12 Ti2\n1.0\n5.269890 0.000000 0.000000\n0.000000 7.039911 0.000000\n0.000000 0.000000 11.414204\nBa Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.835294 Ba\n0.500000 0.000000 0.335294 Ba\n0.500000 0.249951 0.083797 Mg\n0.500000 0.750049 0.083797 Mg\n0.000000 0.220126 0.915070 Mg\n0.000000 0.779874 0.915070 Mg\n0.000000 0.500000 0.171731 Mg\n0.000000 0.500000 0.646722 Mg\n0.500000 0.749951 0.583797 Mg\n0.500000 0.250049 0.583797 Mg\n0.000000 0.720126 0.415070 Mg\n0.000000 0.279874 0.415070 Mg\n0.000000 0.000000 0.671731 Mg\n0.000000 0.000000 0.146722 Mg\n0.500000 0.500000 0.348524 Ti\n0.500000 0.000000 0.848524 Ti\n",
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{
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{
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"created_at": "2022-09-04T14:47:18.141537Z",
"structure_string": "Ag1 C8 S4 N4 Cl1\n1.0\n0.000000 0.000000 -5.111396\n-6.826357 -6.826357 -2.555698\n-6.826357 6.826357 -2.555698\nAg C S N Cl\n1 8 4 4 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.547972 0.322015 0.193719 C\n0.063707 0.677985 0.806281 C\n0.130013 0.806281 0.322015 C\n0.258308 0.193719 0.677985 C\n0.571168 0.309753 0.060007 C\n0.940927 0.690247 0.939993 C\n0.119079 0.939993 0.309753 C\n0.368826 0.060007 0.690247 C\n0.684079 0.238969 0.913510 S\n0.836558 0.761031 0.086490 S\n0.076952 0.086490 0.238969 S\n0.402411 0.913510 0.761031 S\n0.559241 0.313635 0.313026 N\n0.185903 0.686365 0.686974 N\n0.127123 0.686974 0.313635 N\n0.127733 0.313026 0.686365 N\n0.250000 0.500000 0.500000 Cl\n",
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"formula_full": "Ag1 C8 S4 N4 Cl1",
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{
"id": "mp-1016268",
"created_at": "2022-09-04T14:47:15.877602Z",
"structure_string": "Sr1 Mg7\n1.0\n3.395954 -5.881965 0.000000\n3.395954 5.881965 0.000000\n0.000000 0.000000 5.299683\nSr Mg\n1 7\ndirect\n0.000000 0.000000 0.500000 Sr\n0.007571 0.503785 0.500000 Mg\n0.496215 0.503785 0.500000 Mg\n0.496215 0.992429 0.500000 Mg\n0.174470 0.348939 0.000000 Mg\n0.174470 0.825530 0.000000 Mg\n0.651061 0.825530 0.000000 Mg\n0.666667 0.333333 0.000000 Mg\n",
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"volume": 211.7210911623169,
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{
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"structure_string": "Ac1 Tl1 Ag2\n1.0\n0.000000 3.754637 3.754637\n3.754637 0.000000 3.754637\n3.754637 3.754637 0.000000\nAc Tl Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
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{
"id": "mp-1209513",
"created_at": "2022-09-04T14:46:52.330499Z",
"structure_string": "Rb2 Nd2 Cl8 O8\n1.0\n7.167464 0.000000 0.000000\n0.000000 8.367354 0.000000\n0.000000 0.000000 8.825667\nRb Nd Cl O\n2 2 8 8\ndirect\n0.000000 0.108265 0.000000 Rb\n0.500000 0.891735 0.500000 Rb\n0.000000 0.403215 0.500000 Nd\n0.500000 0.596785 0.000000 Nd\n0.171769 0.581331 0.204500 Cl\n0.828231 0.581331 0.795500 Cl\n0.328231 0.418669 0.704500 Cl\n0.671769 0.418669 0.295500 Cl\n0.144222 0.159811 0.336634 Cl\n0.855778 0.159811 0.663366 Cl\n0.355778 0.840189 0.836634 Cl\n0.644222 0.840189 0.163366 Cl\n0.442577 0.178137 0.051887 O\n0.557423 0.178137 0.948113 O\n0.057423 0.821863 0.551887 O\n0.942577 0.821863 0.448113 O\n0.235152 0.564211 0.386654 O\n0.764848 0.564211 0.613346 O\n0.264848 0.435789 0.886654 O\n0.735152 0.435789 0.113346 O\n",
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{
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{
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{
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"id": "mp-1225487",
"created_at": "2022-09-04T14:39:13.914077Z",
"structure_string": "K6 In16 Au16\n1.0\n0.000000 -0.010569 5.890714\n13.096406 0.000000 0.000000\n0.000000 13.034925 -0.024766\nK In Au\n6 16 16\ndirect\n0.249458 0.999300 0.498797 K\n0.249458 0.500700 0.498797 K\n0.750349 0.001010 0.999298 K\n0.750349 0.498990 0.999298 K\n0.749637 0.000760 0.501305 K\n0.749637 0.499240 0.501305 K\n0.979091 0.124954 0.751516 In\n0.979091 0.375046 0.751516 In\n0.470319 0.750000 0.123717 In\n0.476420 0.750000 0.374412 In\n0.028177 0.875855 0.248277 In\n0.028177 0.624145 0.248277 In\n0.519758 0.250000 0.875304 In\n0.525777 0.250000 0.625214 In\n0.634216 0.625043 0.750301 In\n0.634216 0.874957 0.750301 In\n0.137387 0.750000 0.626156 In\n0.142411 0.750000 0.876961 In\n0.360376 0.375694 0.247259 In\n0.360376 0.124306 0.247259 In\n0.862783 0.250000 0.374920 In\n0.862956 0.250000 0.125540 In\n0.479860 0.076536 0.748246 Au\n0.479860 0.423464 0.748246 Au\n0.976781 0.750000 0.077023 Au\n0.979845 0.750000 0.423134 Au\n0.521811 0.923478 0.252010 Au\n0.521811 0.576522 0.252010 Au\n0.021335 0.250000 0.923840 Au\n0.020849 0.250000 0.576717 Au\n0.126670 0.575539 0.749053 Au\n0.126670 0.924461 0.749053 Au\n0.627698 0.750000 0.575310 Au\n0.630863 0.750000 0.924181 Au\n0.871942 0.424462 0.252293 Au\n0.871942 0.075538 0.252293 Au\n0.372424 0.250000 0.424085 Au\n0.369220 0.250000 0.075377 Au\n",
"nsites": 38,
"nelements": 3,
"elements": [
"K",
"In",
"Au"
],
"chemical_system": "Au-In-K",
"density": 8.624896288051763,
"density_atomic": 0.03778822324923221,
"volume": 1005.6043055893637,
"volume_molar": 15.936554413476848,
"formula_full": "K6 In16 Au16",
"formula_reduced": "K3(InAu)8",
"formula_anonymous": "A3B8C8",
"energy": -112.6097293,
"energy_per_atom": -2.9634139289473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.6097293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2813784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.860000Z",
"spacegroup": 6
}
]
}